
#=======================================================================
data_(I)
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 'F1 Li1.292 Na0.708 Ni1 O4 P1'
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'F1 Li1.292 Na0.708 Ni1 O4 P1'
_chemical_formula_weight                 197.9
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'P n m a'
_symmetry_space_group_name_Hall          '-P 2ac 2n'
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
 1   x,y,z
 2   -x+1/2,-y,z+1/2
 3   -x,y+1/2,-z
 4   x+1/2,-y+1/2,-z+1/2
 5   -x,-y,-z
 6   x+1/2,y,-z+1/2
 7   x,-y+1/2,z
 8   -x+1/2,y+1/2,z+1/2
_cell_length_a                           10.7874(3)
_cell_length_b                           6.2196(5)
_cell_length_c                           11.1780(4)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             749.97(7)
_cell_formula_units_Z                    8

_cell_measurement_reflns_used            6967
_cell_measurement_theta_min              3.65
_cell_measurement_theta_max              27.43
_cell_measurement_temperature            293
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.5043
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     765

_exptl_absorpt_coefficient_mu            5.597
_exptl_crystal_description               sphere
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  0.1
_exptl_crystal_colour                    brown
_exptl_absorpt_correction_type           Sphere
_exptl_absorpt_process_details
 'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_absorpt_correction_T_min          0.4411
_exptl_absorpt_correction_T_max          0.4509

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71069
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-cycle diffractometer'
_diffrn_measurement_device_type          'Rigaku R-AXIS RAPID'
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               'multi-scan'

_diffrn_reflns_number                    6967
_diffrn_reflns_theta_min                 3.65
_diffrn_reflns_theta_max                 27.43
_diffrn_reflns_theta_full                27.43
_diffrn_measured_fraction_theta_max      0.99
_diffrn_measured_fraction_theta_full     0.99
_diffrn_reflns_av_R_equivalents          0.0242
_diffrn_reflns_av_sigmaI/netI            0.0159
_diffrn_reflns_limit_h_min               -13
_diffrn_reflns_limit_h_max               13
_diffrn_reflns_limit_k_min               -8
_diffrn_reflns_limit_k_max               8
_diffrn_reflns_limit_l_min               -14
_diffrn_reflns_limit_l_max               14
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     928
_reflns_number_gt                        928
_reflns_threshold_expression             'I>0σ(I)'

_refine_ls_structure_factor_coef         ?
_refine_ls_R_factor_gt                   0.0218
_refine_ls_wR_factor_gt                  0.0522
_refine_ls_R_factor_all                  0.0218
_refine_ls_wR_factor_ref                 0.0522
_refine_ls_goodness_of_fit_ref           1.13
_refine_ls_goodness_of_fit_gt            1.13
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 928
_refine_ls_number_parameters             105
_refine_ls_number_restraints             0
_refine_ls_number_constraints            19
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(I)+0.0009I²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0002
_refine_ls_shift/su_mean                 0.0000
_refine_diff_density_max                 0.29
_refine_diff_density_min                 -0.29
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               580(80)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Na   0.036   0.025
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Li   0.000   0.000
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ni   0.339   1.112
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 P    0.102   0.094
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.011   0.006
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 F    0.017   0.010
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Na1 Na 0.22329(11) 0.00773(18) 0.34482(11) Uani 0.0190(4) 8 0.622(5) d . . .
  Li1 Li 0.22329(11) 0.00773(18) 0.34482(11) Uani 0.0190(4) 8 0.378(5) d . . .
  Na2 Na 0.2737(3) 0.25 0.5833(3) Uani 0.0171(12) 4 0.092(7) d . . .
  Li2 Li 0.2737(3) 0.25 0.5833(3) Uani 0.0171(12) 4 0.908(7) d . . .
  Na3 Na 0.5362(15) 0.25 0.2260(12) Uani 0.0157(15) 4 0.0816 d . . .
  Li3 Li 0.4524(5) 0.25 0.2295(4) Uani 0.0157(15) 4 0.9184 d . . .
  Ni1 Ni 0 0 0 Uani 0.00713(13) 4 1 d . . .
  Ni2 Ni 0 0 0.5 Uani 0.00728(13) 4 1 d . . .
  P1 P 0.03923(7) 0.25 0.74398(5) Uani 0.00775(19) 4 1 d . . .
  P2 P 0.24559(6) 0.25 0.07747(6) Uani 0.00766(18) 4 1 d . . .
  O1 O 0.18230(12) 0.0464(2) 0.03007(12) Uani 0.0141(4) 8 1 d . . .
  O2 O 0.25675(20) 0.25 0.21231(19) Uani 0.0231(7) 4 1 d . . .
  O3 O 0.18101(18) 0.25 0.74345(16) Uani 0.0167(6) 4 1 d . . .
  O4 O 0.37867(17) 0.25 0.02255(16) Uani 0.0135(5) 4 1 d . . .
  O5 O 0.48882(16) 0.25 0.62568(15) Uani 0.0095(5) 4 1 d . . .
  O6 O 0.01156(12) 0.5469(2) 0.31888(11) Uani 0.0128(4) 8 1 d . . .
  F1 F 0.12472(14) 0.25 0.47454(12) Uani 0.0109(4) 4 1 d . . .
  F2 F 0.44811(14) 0.25 0.39205(12) Uani 0.0131(4) 4 1 d . . .



#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Na1 O1 . 2_555 2.3320(18) ?
  Na1 O2 . . 2.1436(19) ?
  Na1 O3 . 2_554 2.2179(17) ?
  Na1 O4 . 2_555 2.7795(19) ?
  Na1 O6 . 7_555 2.3272(18) ?
  Na1 F1 . . 2.3460(16) ?
  Na1 F2 . . 2.9036(18) ?
  Li1 O1 . 2_555 2.3320(18) ?
  Li1 O2 . . 2.1436(19) ?
  Li1 O3 . 2_554 2.2179(17) ?
  Li1 O4 . 2_555 2.7795(19) ?
  Li1 O6 . 7_555 2.3272(18) ?
  Li1 F1 . . 2.3460(16) ?
  Li1 F2 . . 2.9036(18) ?
  Na2 O1 . 2_555 1.994(2) ?
  Na2 O1 . 8_555 1.994(2) ?
  Na2 O3 . . 2.051(4) ?
  Na2 O5 . . 2.369(4) ?
  Na2 F1 . . 2.015(4) ?
  Na2 F2 . . 2.848(4) ?
  Li2 O1 . 2_555 1.994(2) ?
  Li2 O1 . 8_555 1.994(2) ?
  Li2 O3 . . 2.051(4) ?
  Li2 O5 . . 2.369(4) ?
  Li2 F1 . . 2.015(4) ?
  Li2 F2 . . 2.848(4) ?
  Na3 O2 . 4_555 2.477(16) ?
  Na3 O4 . . 2.839(15) ?
  Na3 O6 . 4_555 1.932(4) ?
  Na3 O6 . 6_555 1.932(4) ?
  Na3 F1 . 4_555 2.437(14) ?
  Na3 F2 . . 2.085(14) ?
  Li3 O2 . . 2.120(6) ?
  Li3 O4 . . 2.446(5) ?
  Li3 O6 . 4_555 2.027(3) ?
  Li3 O6 . 6_555 2.027(3) ?
  Li3 F1 . 4_555 2.942(5) ?
  Li3 F2 . . 1.818(5) ?
  Ni1 O1 . . 2.0159(13) ?
  Ni1 O1 . 5_555 2.0159(13) ?
  Ni1 O5 . 2_554 2.0990(12) ?
  Ni1 O5 . 4_455 2.0990(12) ?
  Ni1 F2 . 2_554 2.0463(9) ?
  Ni1 F2 . 4_455 2.0463(9) ?
  Ni2 O4 . 2_555 2.0480(12) ?
  Ni2 O4 . 4_455 2.0480(12) ?
  Ni2 O6 . 3_546 2.0492(13) ?
  Ni2 O6 . 7_555 2.0492(13) ?
  Ni2 F1 . . 2.0758(10) ?
  Ni2 F1 . 3_546 2.0758(10) ?
  P1 O3 . . 1.529(2) ?
  P1 O5 . 4_456 1.5551(18) ?
  P1 O6 . 3_546 1.5460(15) ?
  P1 O6 . 5_566 1.5460(15) ?
  P2 O1 . . 1.5332(14) ?
  P2 O1 . 7_555 1.5332(14) ?
  P2 O2 . . 1.512(2) ?
  P2 O4 . . 1.5614(19) ?
  O1 O1 . 7_555 2.533(2) ?
  O1 O2 . . 2.529(2) ?
  O1 O4 . . 2.469(2) ?
  O1 O5 . 2_554 2.8192(19) ?
  O1 O5 . 4_455 2.999(2) ?
  O1 F1 . 2_554 2.8491(18) ?
  O1 F2 . 2_554 2.7852(18) ?
  O1 F2 . 4_455 2.9571(19) ?
  O2 O4 . . 2.496(3) ?
  O2 F2 . . 2.881(3) ?
  O3 O5 . 4_456 2.537(3) ?
  O3 O6 . 3_546 2.529(2) ?
  O3 O6 . 5_566 2.529(2) ?
  O4 O6 . 2_564 2.860(2) ?
  O4 O6 . 4_555 2.934(2) ?
  O4 O6 . 6_555 2.934(2) ?
  O4 O6 . 8_544 2.860(2) ?
  O4 F1 . 4_555 2.654(2) ?
  O5 O6 . 2_565 2.502(2) ?
  O5 O6 . 8_545 2.502(2) ?
  O5 F2 . . 2.648(2) ?
  O6 O6 . 7_565 2.527(2) ?
  O6 F1 . . 2.8154(18) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O3 P1 O5 . . 4_456 110.69(10) yes
  O3 P1 O6 . . 3_546 110.65(7) yes
  O3 P1 O6 . . 5_566 110.65(7) yes
  O5 P1 O6 4_456 . 3_546 107.57(7) yes
  O5 P1 O6 4_456 . 5_566 107.57(7) yes
  O6 P1 O6 3_546 . 5_566 109.61(8) yes
  O1 P2 O1 . . 7_555 111.38(8) yes
  O1 P2 O2 . . . 112.33(7) yes
  O1 P2 O4 . . . 105.88(7) yes
  O1 P2 O2 7_555 . . 112.33(7) yes
  O1 P2 O4 7_555 . . 105.88(7) yes
  O2 P2 O4 . . . 108.59(11) yes

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================





